Molecule

ID:60001

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-16-8-3-7(4-9(5-8)17-2)11-13-10(6-18-11)12(14)15/h3-5,10-11,13H,6H2,1-2H3,(H,14,15)/t10-,11?/m1/s1
InChIKey
LDAFEDIBZPMXFT-NFJWQWPMSA-N
Canonic Smiles
COc1cc(cc(c1)OC)C1SC[C@@H](N1)C(=O)O
Isomeric Smiles
N1[C@@H](C(=O)O)CSC1c1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
2.5807455
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.88360876
LogD (pH = 7.4)
-1.6404179
Log P
-0.8568542
Molar Refractivity
68.1978
Polarizability
27.142735
Polar Surface Area
67.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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